2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide

C23H27F3N4O3 — CID 118290772

IUPAC2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
SMILESCOCC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(C(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C23H27F3N4O3/c1-33-15-22(7-9-29(10-8-22)20(31)17-12-27-28-13-17)14-30(21(32)23(24,25)26)19-11-18(19)16-5-3-2-4-6-16/h2-6,12-13,18-19H,7-11,14-15H2,1H3,(H,27,28)/t18-,19+/m0/s1
InChIKeyYYWJEKAUHWKOFU-RBUKOAKNSA-N
MW464.49 g/mol
LogP3.23
Rot. Bonds7

About 2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide

2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide (PubChem CID 118290772) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
PubChem CID118290772
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Name2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
SMILESCOCC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(C(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C23H27F3N4O3/c1-33-15-22(7-9-29(10-8-22)20(31)17-12-27-28-13-17)14-30(21(32)23(24,25)26)19-11-18(19)16-5-3-2-4-6-16/h2-6,12-13,18-19H,7-11,14-15H2,1H3,(H,27,28)/t18-,19+/m0/s1
InChIKeyYYWJEKAUHWKOFU-RBUKOAKNSA-N
XLogP3.23
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 122703692
US9670210, Example 103 2-(4-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}-1H-pyrazol-1-yl)ethanol
CID 118302751
US9670210, Example 50 4-{[4-methyl-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}-1H-pyrazol-3-amine
CID 118302763
US9670210, Example 104 (1R,2S) inverted question markN-{[1-{[1-(2-methoxyethyl)-1H-pyrazol-4-yl]carbonyl}-4-(methoxymethyl)piperidin-4-yl]methyl}-2-phenylcyclopropanamine
CID 118302787
US9670210, Example 105 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302816
US9670210, Example 106 3-(4-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}-1H-pyrazol-1-yl)propanenitrile
CID 118302846
[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1H-pyrazol-4-yl)methanone
CID 45176805
3-[2-(2,4-difluorophenyl)ethyl]-1-(1H-pyrazol-4-ylcarbonyl)piperidine
CID 45235080
[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 6733270
6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45169036
3-[2-(2-fluorophenyl)ethyl]-1-(1H-pyrazol-4-ylcarbonyl)piperidine
CID 45226315
[4,4-difluoro-3-(methoxymethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 124051281

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide (CID 118290772) is 2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide is COCC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(C(=O)c2cn[nH]c2)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The InChIKey is YYWJEKAUHWKOFU-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-33-15-22(7-9-29(10-8-22)20(31)17-12-27-28-13-17)14-30(21(32)23(24,25)26)19-11-18(19)16-5-3-2-4-6-16/h2-6,12-13,18-19H,7-11,14-15H2,1H3,(H,27,28)/t18-,19+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide has a molecular weight of 464.49 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide is sourced from PubChem (CID 118290772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).